3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 448722
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)Cn1c(=O)oc2c1cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)n(Cc1nc(nn1c1ccc3c(c1)OCCO3)C)c(=O)o2
• InChI: InChI=1S/C20H18N4O4/c1-12-3-5-16-15(9-12)23(20(25)28-16)11-19-21-13(2)22-24(19)14-4-6-17-18(10-14)27-8-7-26-17/h3-6,9-10H,7-8,11H2,1-2H3
• InChIKey: YVPDXHFCNMXDOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-1,2,4-triazol-3-yl]methyl}-5-methyl-1,3-benzoxazol-2-one
• 别名: 3-{[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}-5-methyl-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7576773
• LogD (pH = 7.4): 2.7578237
• Log P: 2.7578254
• 摩尔折射率: 101.4785 cm^3
• 极化性: 38.79174 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.64
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3